| General Information | |
|---|---|
| ZINC ID | ZINC000072178967 |
| Molecular Weight (Da) | 412 |
| SMILES | CCCCOc1c(OC)ccc2cc(C(=O)NC[C@@H](F)c3ccccc3)c(=O)[nH]c12 |
| Molecular Formula | C23F1N2O4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.536 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 30 |
| LogP | 4.23 |
| Activity (Ki) in nM | 0.794 |
| Polar Surface Area (PSA) | 80.42 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | - |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.96104854 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.16 |
| Xlogp3 | 4.44 |
| Wlogp | 4.25 |
| Mlogp | 2.8 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.01 |
| Esol log s | -4.93 |
| Esol solubility (mg/ml) | 4.86E-03 |
| Esol solubility (mol/l) | 1.18E-05 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 5.86E-04 |
| Ali solubility (mol/l) | 1.42E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.24 |
| Silicos-it solubility (mg/ml) | 2.38E-06 |
| Silicos-it solubility (mol/l) | 5.78E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.079 |
| Logd | 3.65 |
| Logp | 4.198 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | 1.98E-05 |
| Ppb | 0.9398 |
| Vdss | 0.673 |
| Fu | 0.019 |
| Cyp1a2-inh | 0.689 |
| Cyp1a2-sub | 0.708 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.279 |
| Cl | 5.212 |
| T12 | 0.311 |
| H-ht | 0.688 |
| Dili | 0.959 |
| Roa | 0.039 |
| Fdamdd | 0.888 |
| Skinsen | 0.101 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.796 |
| Bcf | 0.918 |
| Igc50 | 3.986 |
| Lc50 | 5.784 |
| Lc50dm | 5.971 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.802 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.084 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.439 |
| Sr-atad5 | 0.204 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.374 |
| Sr-p53 | 0.024 |
| Vol | 420.189 |
| Dense | 0.981 |
| Flex | 19 |
| Nstereo | 0.526 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 1 |
| Synth | 0.517 |
| Fsp3 | 2.872 |
| Mce-18 | 0.304 |
| Natural product-likeness | 36 |
| Alarm nmr | -0.748 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |